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Biochemistry|August 4, 2012
Hydrogen donor-acceptor fluctuations from kinetic isotope effects: a phenomenological modelDaniel Roston, Christopher M Cheatum, Amnon Kohen
Journal of Computational Chemistry|May 7, 2014
Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transferDaniel Roston, Amnon Kohen, Dvir Doron, et al.
Biochemistry|February 23, 2017
Regulation and Plasticity of Catalysis in Enzymes: Insights from Analysis of Mechanochemical Coupling in MyosinXiya Lu, Victor Ovchinnikov, Darren Demapan, et al.
Methods in Enzymology|August 29, 2018
Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy SimulationsDaniel Roston, Xiya Lu, Dong Fang, et al.
The Journal of Organic Chemistry|February 7, 2014
Computational replication of the abnormal secondary kinetic isotope effects in a hydride transfer reaction in solution with a motion assisted H-tunneling modelSadra Kashefolgheta, Mortezaali Razzaghi, Blake Hammann, et al.
Nucleic Acids Research|September 15, 2018
Structural and mechanistic basis for preferential deadenylation of U6 snRNA by Usb1Yuichiro Nomura, Daniel Roston, Eric J Montemayor, et al.
The Journal of Physical Chemistry. B|August 29, 2014
Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsPuja Goyal, Hu-Jun Qian, Stephan Irle, et al.
Proceedings of the National Academy of Sciences of the United States of America|October 21, 2018
Specificity landscapes unmask submaximal binding site preferences of transcription factorsDevesh Bhimsaria, José A Rodríguez-Martínez, Junkun Pan, et al.
Nature|February 9, 2018
Dynamics and number of trans-SNARE complexes determine nascent fusion pore propertiesHuan Bao, Debasis Das, Nicholas A Courtney, et al.
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